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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-151.944020
Energy at 298.15K
HF Energy	-151.944020
Nuclear repulsion energy	62.973213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2056	2033	0.00	74.13	0.75	0.86
2	Σ_g	909	899	0.00	89.08	0.50	0.67
3	Σ_u	1539	1522	309.57	0.00	0.00	0.00
4	Π_g	224	222	0.00	86.49	0.75	0.86
4	Π_g	224	222	0.00	86.49	0.75	0.86
5	Π_u	131	130	27.87	0.00	0.00	0.00
5	Π_u	131	130	27.87	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.968
C4	0.000	0.000	-1.968

	C1	C2	C3	C4
C1		1.2969	1.3193	2.6162
C2	1.2969		2.6162	1.3193
C3	1.3193	2.6162		3.9355
C4	2.6162	1.3193	3.9355

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.914174
Energy at 298.15K
HF Energy	-151.914174
Nuclear repulsion energy	62.860449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2059	2036	0.00	88.19	0.48	0.65
2	Σ_g	904	894	0.00	81.07	0.35	0.52
3	Σ_u	1551	1534	359.47	0.00	0.00	0.00
4	Π_g	472	466	0.00	0.39	0.75	0.86
4	Π_g	183i	181i	0.00	48.05	0.75	0.86
5	Π_u	195	193	6.78	0.00	0.00	0.00
5	Π_u	82	81	40.83	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.971
C4	0.000	0.000	-1.971

	C1	C2	C3	C4
C1		1.3015	1.3203	2.6218
C2	1.3015		2.6218	1.3203
C3	1.3203	2.6218		3.9421
C4	2.6218	1.3203	3.9421

Number	Element	Mulliken
1	C	0.317
2	C	0.317
3	C	-0.317
4	C	-0.317

<r²>	67.695
(<r²>)^1/2	8.228

Number	Element	Mulliken
1	C	0.312
2	C	0.312
3	C	-0.312
4	C	-0.312

<r²>	67.900
(<r²>)^1/2	8.240

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)